mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-16 16:44:49 +01:00
Working on Phreeqc copy
Running ion association model with equilibrium phases Running Pitzer. git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7449 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst
parent
b3e59d9395
commit
047414274f
177
Phreeqc.cpp
177
Phreeqc.cpp
@ -1860,6 +1860,7 @@ Phreeqc::InternalCopy(const Phreeqc *pSrc)
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/*----------------------------------------------------------------------
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* Mix
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*---------------------------------------------------------------------- */
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// Should be empty after each END
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// auto Rxn_mix_map;
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// auto Dispersion_mix_map;
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// auto Rxn_solution_mix_map;
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@ -2079,30 +2080,6 @@ Phreeqc::InternalCopy(const Phreeqc *pSrc)
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s_o2 = NULL;
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*/
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// logk
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#ifdef SKIP
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count_logk = pSrc->count_logk;
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max_logk = pSrc->max_logk;
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logk = (struct logk **) free_check_null(logk);
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logk = (struct logk **) PHRQ_malloc((size_t) max_logk * sizeof(struct logk *));
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if (logk == NULL) malloc_error();
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for (int i = 0; i < count_logk; i++)
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{
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logk[i] = (struct logk *) PHRQ_malloc((size_t) max_logk * sizeof(struct logk));
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memcpy(logk[i], pSrc->logk[i], sizeof(struct logk));
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logk[i]->name = string_hsave(pSrc->logk[i]->name);
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logk[i]->add_logk = NULL;
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if (logk[i]->count_add_logk > 0)
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{
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logk[i]->add_logk = (struct name_coef *) PHRQ_malloc((size_t) logk[i]->count_add_logk * sizeof(struct name_coef));
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if (logk[i]->add_logk == NULL) malloc_error();
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for (int j = 0; j < logk[i]->count_add_logk; j++)
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{
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logk[i]->add_logk[j].coef = pSrc->logk[i]->add_logk[j].coef;
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logk[i]->add_logk[j].name = string_hsave( pSrc->logk[i]->add_logk[j].name);
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}
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}
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}
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#endif
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for (int i = 0; i < pSrc->count_logk; i++)
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{
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char * name = string_duplicate(pSrc->logk[i]->name);
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@ -2134,6 +2111,8 @@ Phreeqc::InternalCopy(const Phreeqc *pSrc)
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{
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s_ptr->mole_balance = string_hsave(pSrc->s[i]->mole_balance);
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}
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s_ptr->primary = NULL;
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s_ptr->secondary = NULL;
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//add_logk
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s_ptr->add_logk = NULL;
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if (s_ptr->count_add_logk > 0)
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@ -2147,28 +2126,43 @@ Phreeqc::InternalCopy(const Phreeqc *pSrc)
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}
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}
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//next_elt
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cxxNameDouble next_elt(pSrc->s[i]->next_elt);
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s_ptr->next_elt = NameDouble2elt_list(next_elt);
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s_ptr->next_elt = NULL;
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if (pSrc->s[i]->next_elt)
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{
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cxxNameDouble next_elt(pSrc->s[i]->next_elt);
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s_ptr->next_elt = NameDouble2elt_list(next_elt);
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}
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//next_secondary
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cxxNameDouble next_secondary(pSrc->s[i]->next_secondary);
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s_ptr->next_secondary = NameDouble2elt_list(next_secondary);
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s_ptr->next_secondary = NULL;
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if (pSrc->s[i]->next_secondary)
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{
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cxxNameDouble next_secondary(pSrc->s[i]->next_secondary);
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s_ptr->next_secondary = NameDouble2elt_list(next_secondary);
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}
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//next_sys_total
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cxxNameDouble next_sys_total(pSrc->s[i]->next_sys_total);
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s_ptr->next_sys_total = NameDouble2elt_list(next_sys_total);
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s_ptr->next_sys_total = NULL;
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if (pSrc->s[i]->next_sys_total)
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{
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cxxNameDouble next_sys_total(pSrc->s[i]->next_sys_total);
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s_ptr->next_sys_total = NameDouble2elt_list(next_sys_total);
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}
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//rxn
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s_ptr->rxn = NULL;
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if (pSrc->s[i]->rxn != NULL)
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{
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cxxChemRxn rxn(pSrc->s[i]->rxn);
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s_ptr->rxn = cxxChemRxn2rxn(rxn);
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//s_ptr->rxn = rxn_copy_operator(pSrc->s[i]->rxn);
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}
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//rxn_s
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//rxn_s
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s_ptr->rxn_s = NULL;
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if (pSrc->s[i]->rxn_s != NULL)
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{
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cxxChemRxn rxn_s(pSrc->s[i]->rxn_s);
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s_ptr->rxn_s = cxxChemRxn2rxn(rxn_s);
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}
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//rxn_x
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s_ptr->rxn_x = NULL;
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if (pSrc->s[i]->rxn_x != NULL)
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{
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cxxChemRxn rxn_x(pSrc->s[i]->rxn_x);
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@ -2190,49 +2184,6 @@ Phreeqc::InternalCopy(const Phreeqc *pSrc)
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count_phases = 0;
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max_phases = MAX_PHASES;
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*/
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#ifdef SKIP
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count_phases = pSrc->count_phases;
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max_phases = pSrc->max_phases;
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phases = (struct phase **) free_check_null(phases);
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phases = (struct phase **) PHRQ_malloc((size_t) max_phases * sizeof(struct phase *));
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if (phases == NULL) malloc_error();
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for (int i = 0; i < count_phases; i++)
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{
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phases[i] = (struct phase *) PHRQ_malloc( sizeof(struct phase));
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if (phases[i] == NULL) malloc_error();
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memcpy(phases[i], pSrc->phases[i], sizeof(struct phase));
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// clean up pointers
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phases[i]->name = string_hsave(pSrc->phases[i]->name);
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phases[i]->formula = string_hsave(pSrc->phases[i]->formula);
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//add_logk
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phases[i]->add_logk = NULL;
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if (phases[i]->count_add_logk > 0)
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{
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phases[i]->add_logk = (struct name_coef *) PHRQ_malloc((size_t) pSrc->phases[i]->count_add_logk * sizeof(struct name_coef));
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if (phases[i]->add_logk == NULL) malloc_error();
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for (int j = 0; j < phases[i]->count_add_logk; j++)
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{
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phases[i]->add_logk[j].coef = pSrc->phases[i]->add_logk[j].coef;
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phases[i]->add_logk[j].name = string_hsave( pSrc->phases[i]->add_logk[j].name);
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}
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}
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//next_elt
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cxxNameDouble next_elt(pSrc->phases[i]->next_elt);
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phases[i]->next_elt = NameDouble2elt_list(next_elt);
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//next_sys_total
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cxxNameDouble next_sys_total(pSrc->phases[i]->next_sys_total);
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phases[i]->next_sys_total = NameDouble2elt_list(next_sys_total);
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//rxn
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cxxChemRxn rxn(pSrc->phases[i]->rxn);
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phases[i]->rxn = cxxChemRxn2rxn(rxn);
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//rxn_s
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cxxChemRxn rxn_s(pSrc->phases[i]->rxn_s);
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phases[i]->rxn_s = cxxChemRxn2rxn(rxn_s);
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//rxn_x
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cxxChemRxn rxn_x(pSrc->phases[i]->rxn_x);
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phases[i]->rxn_x = cxxChemRxn2rxn(rxn_x);
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}
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#endif
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for (int i = 0; i < pSrc->count_phases; i++)
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{
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struct phase *phase_ptr = phase_store(pSrc->phases[i]->name);
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@ -2253,24 +2204,35 @@ Phreeqc::InternalCopy(const Phreeqc *pSrc)
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}
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}
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//next_elt
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cxxNameDouble next_elt(pSrc->phases[i]->next_elt);
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phase_ptr->next_elt = NameDouble2elt_list(next_elt);
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phase_ptr->next_elt = NULL;
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if (pSrc->phases[i]->next_elt)
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{
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cxxNameDouble next_elt(pSrc->phases[i]->next_elt);
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phase_ptr->next_elt = NameDouble2elt_list(next_elt);
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}
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//next_sys_total
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cxxNameDouble next_sys_total(pSrc->phases[i]->next_sys_total);
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phase_ptr->next_sys_total = NameDouble2elt_list(next_sys_total);
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phase_ptr->next_sys_total = NULL;
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if (pSrc->phases[i]->next_sys_total)
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{
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cxxNameDouble next_sys_total(pSrc->phases[i]->next_sys_total);
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phase_ptr->next_sys_total = NameDouble2elt_list(next_sys_total);
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}
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//rxn
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phase_ptr->rxn = NULL;
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if (pSrc->phases[i]->rxn != NULL)
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{
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cxxChemRxn rxn(pSrc->phases[i]->rxn);
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phase_ptr->rxn = cxxChemRxn2rxn(rxn);
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}
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//rxn_s
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phase_ptr->rxn_s = NULL;
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if (pSrc->phases[i]->rxn_s != NULL)
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{
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cxxChemRxn rxn_s(pSrc->phases[i]->rxn_s);
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phase_ptr->rxn_s = cxxChemRxn2rxn(rxn_s);
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}
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//rxn_x
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phase_ptr->rxn_x = NULL;
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if (pSrc->phases[i]->rxn_x != NULL)
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{
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cxxChemRxn rxn_x(pSrc->phases[i]->rxn_x);
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@ -2307,12 +2269,14 @@ Phreeqc::InternalCopy(const Phreeqc *pSrc)
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master[i]->unknown = NULL;
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master[i]->s = s_store(pSrc->master[i]->s->name, pSrc->master[i]->s->z, false);
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//rxn_primary
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master[i]->rxn_primary = NULL;
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if (pSrc->master[i]->rxn_primary != NULL)
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{
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cxxChemRxn rxn_primary(pSrc->master[i]->rxn_primary);
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master[i]->rxn_primary = cxxChemRxn2rxn(rxn_primary);
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}
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//rxn_secondary
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master[i]->rxn_secondary = NULL;
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if (pSrc->master[i]->rxn_secondary != NULL)
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{
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cxxChemRxn rxn_secondary(pSrc->master[i]->rxn_secondary);
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@ -2538,25 +2502,9 @@ Phreeqc::InternalCopy(const Phreeqc *pSrc)
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debug_diffuse_layer = FALSE;
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debug_inverse = FALSE;
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*/
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#ifdef SKIP
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#ifdef USE_LONG_DOUBLE
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/* from float.h, sets tolerance for cl1 routine */
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inv_tol_default = pow((long double) 10, (long double) -LDBL_DIG + 5);
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#else
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inv_tol_default = pow((double) 10, (double) -DBL_DIG + 5);
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#endif
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#endif
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inv_tol_default = pSrc->inv_tol_default;
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itmax = pSrc->itmax;
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max_tries = pSrc->max_tries;
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#ifdef SKIP
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#ifdef USE_LONG_DOUBLE
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/* from float.h, sets tolerance for cl1 routine */
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ineq_tol = pow((long double) 10, (long double) -LDBL_DIG);
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#else
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ineq_tol = pow((double) 10, (double) -DBL_DIG);
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#endif
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#endif
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ineq_tol = pSrc->ineq_tol;
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convergence_tolerance = pSrc->convergence_tolerance;
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step_size = pSrc->step_size;
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@ -2678,7 +2626,11 @@ Phreeqc::InternalCopy(const Phreeqc *pSrc)
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struct calculate_value *calculate_value_ptr = calculate_value_store(pSrc->calculate_value[i]->name, FALSE);
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memcpy(calculate_value_ptr, pSrc->calculate_value[i], sizeof(struct calculate_value));
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calculate_value_ptr->value = pSrc->calculate_value[i]->value;
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calculate_value_ptr->commands = string_duplicate(pSrc->calculate_value[i]->commands);
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calculate_value_ptr->commands = NULL;
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if (pSrc->calculate_value[i]->commands)
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{
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calculate_value_ptr->commands = string_duplicate(pSrc->calculate_value[i]->commands);
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}
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calculate_value_ptr->new_def = TRUE;
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calculate_value_ptr->calculated = FALSE;
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calculate_value_ptr->linebase = NULL;
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@ -2934,9 +2886,7 @@ Phreeqc::InternalCopy(const Phreeqc *pSrc)
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VP = 0;
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DW0 = 0;
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#endif
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#ifdef TODO_PITZER
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#endif
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ICON = pSrc->ICON;
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/*
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pitz_params = NULL;
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count_pitz_param = 0;
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@ -2944,7 +2894,7 @@ Phreeqc::InternalCopy(const Phreeqc *pSrc)
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*/
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for (int i = 0; i < pSrc->count_pitz_param; i++)
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{
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pitz_param_store(pSrc->pitz_params[i]);
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pitz_param_store(pSrc->pitz_params[i], true);
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}
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// auto pitz_param_map
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@ -2977,7 +2927,6 @@ Phreeqc::InternalCopy(const Phreeqc *pSrc)
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DK[i] = 0.0;
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}
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*/
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pitzer_tidy();
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#ifdef PHREEQ98
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int connect_simulations, graph_initial_solutions;
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@ -3090,6 +3039,34 @@ Phreeqc::InternalCopy(const Phreeqc *pSrc)
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keycount.push_back(0);
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}
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#endif
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// make sure new_model gets set
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this->keycount[Keywords::KEY_SOLUTION_SPECIES] = 1;
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this->tidy_model();
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return;
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}
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// Operator overloaded using a member function
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Phreeqc &Phreeqc::operator=(const Phreeqc &rhs)
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{
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if (this == &rhs) // Same object?
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return *this;
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// clean up this here
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this->clean_up();
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this->free_check_null(default_data_base);
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this->free_check_null(sformatf_buffer);
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this->PHRQ_free_all();
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if (this->phrq_io == &this->ioInstance)
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{
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this->phrq_io->clear_istream();
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this->phrq_io->close_ostreams();
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}
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// copy Phreeqc object to this
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this->phrq_io = rhs.phrq_io;
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this->init();
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this->initialize();
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this->InternalCopy(&rhs);
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return *this;
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}
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@ -64,6 +64,7 @@ public:
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Phreeqc(PHRQ_io *io = NULL);
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Phreeqc(const Phreeqc &src);
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void InternalCopy(const Phreeqc *pSrc);
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Phreeqc &operator=(const Phreeqc &rhs);
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~Phreeqc(void);
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public:
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@ -493,8 +494,8 @@ public:
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// pitzer.cpp -------------------------------
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struct pitz_param *pitz_param_read(char *string, int n);
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void pitz_param_store(struct pitz_param *pzp_ptr);
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void sit_param_store(struct pitz_param *pzp_ptr);
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void pitz_param_store(struct pitz_param *pzp_ptr, bool force_copy);
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void sit_param_store(struct pitz_param *pzp_ptr, bool force_copy);
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struct theta_param *theta_param_search(LDBLE zj, LDBLE zk);
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struct theta_param *theta_param_alloc(void);
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int theta_param_init(struct theta_param *theta_param_ptr);
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@ -607,6 +607,7 @@ public:
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}
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struct rxn_token *next_token;
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next_token = rxn->token;
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this->tokens.push_back(*next_token++);
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while (next_token->s != NULL)
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{
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this->tokens.push_back(*next_token++);
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@ -636,7 +636,7 @@ read_pitzer(void)
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if (pzp_ptr != NULL)
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{
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pzp_ptr->type = pzp_type;
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pitz_param_store(pzp_ptr);
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pitz_param_store(pzp_ptr, false);
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}
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break;
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case OPTION_ERROR:
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@ -136,7 +136,7 @@ pitz_param_copy(struct pitz_param *old_ptr, struct pitz_param *new_ptr)
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/* ---------------------------------------------------------------------- */
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void Phreeqc::
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pitz_param_store(struct pitz_param *pzp_ptr)
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pitz_param_store(struct pitz_param *pzp_ptr, bool force_copy)
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/* ---------------------------------------------------------------------- */
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{
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/*
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@ -188,8 +188,25 @@ pitz_param_store(struct pitz_param *pzp_ptr)
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count_pitz_param, &max_pitz_param,
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sizeof(struct pitz_param *));
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}
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pitz_params[count_pitz_param] = pzp_ptr;
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if (force_copy)
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{
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pitz_params[count_pitz_param] = pitz_param_duplicate(pzp_ptr);
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// clean up pointers
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// species
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for (i = 0; i < 3; i++)
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{
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if (pzp_ptr->species[i] != NULL)
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{
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pitz_params[count_pitz_param]->species[i] = string_hsave(pzp_ptr->species[i]);
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}
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}
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// thetas
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pitz_params[count_pitz_param]->thetas = NULL;
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}
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else
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{
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pitz_params[count_pitz_param] = pzp_ptr;
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}
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pitz_param_map[key] = count_pitz_param;
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count_pitz_param++;
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}
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@ -197,7 +214,7 @@ pitz_param_store(struct pitz_param *pzp_ptr)
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/* ---------------------------------------------------------------------- */
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void Phreeqc::
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sit_param_store(struct pitz_param *pzp_ptr)
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sit_param_store(struct pitz_param *pzp_ptr, bool force_copy)
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/* ---------------------------------------------------------------------- */
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{
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/*
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@ -247,8 +264,25 @@ sit_param_store(struct pitz_param *pzp_ptr)
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count_sit_param, &max_sit_param,
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sizeof(struct pitz_param *));
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}
|
||||
|
||||
sit_params[count_sit_param] = pzp_ptr;
|
||||
if (force_copy)
|
||||
{
|
||||
sit_params[count_sit_param] = pitz_param_duplicate(pzp_ptr);
|
||||
// clean up pointers
|
||||
// species
|
||||
for (i = 0; i < 3; i++)
|
||||
{
|
||||
if (pzp_ptr->species[i] != NULL)
|
||||
{
|
||||
sit_params[count_sit_param]->species[i] = string_hsave(pzp_ptr->species[i]);
|
||||
}
|
||||
}
|
||||
// thetas
|
||||
sit_params[count_sit_param]->thetas = NULL;
|
||||
}
|
||||
else
|
||||
{
|
||||
sit_params[count_sit_param] = pzp_ptr;
|
||||
}
|
||||
sit_param_map[key] = count_sit_param;
|
||||
count_sit_param++;
|
||||
}
|
||||
|
||||
2
prep.cpp
2
prep.cpp
@ -1246,7 +1246,7 @@ build_model(void)
|
||||
}
|
||||
if (debug_prep == TRUE)
|
||||
{
|
||||
output_msg(sformatf( "\tElement composition\n",
|
||||
output_msg(sformatf( "\tElement composition %s\n",
|
||||
trxn.token[0].s->name));
|
||||
for (j = 0; j < count_elts; j++)
|
||||
{
|
||||
|
||||
2
sit.cpp
2
sit.cpp
@ -198,7 +198,7 @@ read_sit(void)
|
||||
if (pzp_ptr != NULL)
|
||||
{
|
||||
pzp_ptr->type = pzp_type;
|
||||
sit_param_store(pzp_ptr);
|
||||
sit_param_store(pzp_ptr, false);
|
||||
}
|
||||
break;
|
||||
case OPTION_ERROR:
|
||||
|
||||
@ -1771,14 +1771,24 @@ cxxChemRxn2rxn(cxxChemRxn &cr)
|
||||
*/
|
||||
for (int i = 0; i < (int) cr.Get_tokens().size(); i++)
|
||||
{
|
||||
cr.Get_tokens()[i].s = s_store(cr.Get_tokens()[i].s->name, cr.Get_tokens()[i].s->z, FALSE);
|
||||
if (cr.Get_tokens()[i].s != NULL)
|
||||
{
|
||||
cr.Get_tokens()[i].s = s_store(cr.Get_tokens()[i].s->name, cr.Get_tokens()[i].s->z, FALSE);
|
||||
}
|
||||
if (cr.Get_tokens()[i].name != NULL)
|
||||
{
|
||||
cr.Get_tokens()[i].name = string_hsave(cr.Get_tokens()[i].name);
|
||||
}
|
||||
else
|
||||
{
|
||||
cr.Get_tokens()[i].name = string_hsave(cr.Get_tokens()[i].s->name);
|
||||
if (cr.Get_tokens()[i].s != NULL)
|
||||
{
|
||||
cr.Get_tokens()[i].name = string_hsave(cr.Get_tokens()[i].s->name);
|
||||
}
|
||||
else
|
||||
{
|
||||
cr.Get_tokens()[i].name=NULL;
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user